General Information of the Compound
| Compound ID |
CP0552067
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| Compound Name |
benzyl (2S)-2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5-(4-phenylmethoxyphenoxy)pentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoate
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| Structure |
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| Formula |
C42H48N4O7
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| Molecular Weight |
720.867
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCOc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
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| InChI |
InChI=1S/C42H48N4O7/c1-28(2)23-37(45-41(49)39(47)35(43)21-22-51-32-17-19-33(20-18-32)52-26-29-11-5-3-6-12-29)40(48)46-38(42(50)53-27-30-13-7-4-8-14-30)24-31-25-44-36-16-10-9-15-34(31)36/h3-20,25,28,35,37-39,44,47H,21-24,26-27,43H2,1-2H3,(H,45,49)(H,46,48)/t35-,37+,38+,39+/m1/s1
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| InChIKey |
NSNUEFGGCSNMHU-XWINOZFQSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT04212, Endoplasmic reticulum aminopeptidase 1
Protein ID: PT01964, Endoplasmic reticulum aminopeptidase 2
Protein ID: PT05005, Interleukin-1 receptor antagonist protein